2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid

C16H22N2O2 — CID 56703546

IUPAC2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCCN2CCC[C@H]2C1
InChIInChI=1S/C16H22N2O2/c19-16(20)15-7-2-1-5-13(15)11-17-8-4-10-18-9-3-6-14(18)12-17/h1-2,5,7,14H,3-4,6,8-12H2,(H,19,20)/t14-/m0/s1
InChIKeyBRWXKYQPDGRDTB-AWEZNQCLSA-N
MW274.36 g/mol
LogP2.05
Rot. Bonds3

About 2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid

2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid (PubChem CID 56703546) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid
PubChem CID56703546
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCCN2CCC[C@H]2C1
InChIInChI=1S/C16H22N2O2/c19-16(20)15-7-2-1-5-13(15)11-17-8-4-10-18-9-3-6-14(18)12-17/h1-2,5,7,14H,3-4,6,8-12H2,(H,19,20)/t14-/m0/s1
InChIKeyBRWXKYQPDGRDTB-AWEZNQCLSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)phenol
CID 82980243
2-[2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenoxy]acetic acid
CID 56718402
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid
CID 63151802
(9aS)-2-[(2-chlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738363
2-[(2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234263
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79938287
2-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 43473268
(9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 95053254
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79931950
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-6-aminobenzoic acid
CID 104824795
2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234490
4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid
CID 68706242

Frequently Asked Questions

What is the IUPAC name of 2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid (CID 56703546) is 2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCCN2CCC[C@H]2C1.
What is the InChIKey of 2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid?
The InChIKey is BRWXKYQPDGRDTB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-16(20)15-7-2-1-5-13(15)11-17-8-4-10-18-9-3-6-14(18)12-17/h1-2,5,7,14H,3-4,6,8-12H2,(H,19,20)/t14-/m0/s1.
What are the key properties of 2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid?
2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid has a molecular weight of 274.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 56703546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).